2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

C15H14BrClFN5O — CID 135636691

IUPAC2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
SMILESOc1c(Br)cc(Cl)cc1/C=N\Nc1ncc(F)c(N2CCCC2)n1
InChIInChI=1S/C15H14BrClFN5O/c16-11-6-10(17)5-9(13(11)24)7-20-22-15-19-8-12(18)14(21-15)23-3-1-2-4-23/h5-8,24H,1-4H2,(H,19,21,22)/b20-7-
InChIKeyNTCXMLBELDYNSM-SCDVKCJHSA-N
MW414.67 g/mol
LogP3.78
Rot. Bonds4

About 2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 135636691) has the molecular formula C15H14BrClFN5O and a molecular weight of 414.67 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
PubChem CID135636691
Molecular FormulaC15H14BrClFN5O
Molecular Weight414.67 g/mol
Exact Mass413.01
IUPAC Name2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
SMILESOc1c(Br)cc(Cl)cc1/C=N\Nc1ncc(F)c(N2CCCC2)n1
InChIInChI=1S/C15H14BrClFN5O/c16-11-6-10(17)5-9(13(11)24)7-20-22-15-19-8-12(18)14(21-15)23-3-1-2-4-23/h5-8,24H,1-4H2,(H,19,21,22)/b20-7-
InChIKeyNTCXMLBELDYNSM-SCDVKCJHSA-N
XLogP3.78
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.67
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]-4,6-dichlorophenol
CID 135421697
4-bromo-2-chloro-6-[(E)-{2-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]hydrazinylidene}methyl]phenol
CID 135627830
4-Bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol
CID 91030843
4-Bromo-2-chloro-6-[[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol
CID 91408699
4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 135453110
4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 135491941
4-bromo-2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 135846628
2-bromo-4-chloro-6-[(E)-[[5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]methyl]phenol
CID 136169036
2-bromo-4-chloro-6-[(E)-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]methyl]phenol
CID 136594084
2-bromo-4-chloro-6-[(E)-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
CID 137248708
4-bromo-2-chloro-6-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 155767225
2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-(methylidene-lambda3-bromanyl)phenol
CID 172985713

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (CID 135636691) is 2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is Oc1c(Br)cc(Cl)cc1/C=N\Nc1ncc(F)c(N2CCCC2)n1.
What is the InChIKey of 2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The InChIKey is NTCXMLBELDYNSM-SCDVKCJHSA-N. The full InChI is InChI=1S/C15H14BrClFN5O/c16-11-6-10(17)5-9(13(11)24)7-20-22-15-19-8-12(18)14(21-15)23-3-1-2-4-23/h5-8,24H,1-4H2,(H,19,21,22)/b20-7-.
What are the key properties of 2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 414.67 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-6-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135636691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).